LDJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.55Å | 1.52Å | |
| C9 | C10 | sing | 1.55Å | 1.47Å | |
| C8 | C7 | sing | 1.54Å | 1.52Å | |
| C10 | O2 | sing | 1.44Å | 1.43Å | |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| S1 | C6 | sing | 1.77Å | 1.75Å | |
| S1 | C5 | sing | 1.72Å | 1.73Å | |
| C6 | N3 | doub | 1.29Å | 1.30Å | |
| O1 | C4 | doub | 1.22Å | 1.22Å | |
| N3 | N2 | sing | 1.38Å | 1.38Å | |
| C5 | N2 | sing | 1.35Å | 1.31Å | |
| C5 | N1 | doub | 1.33Å | 1.37Å | |
| C4 | N1 | sing | 1.33Å | 1.36Å | |
| C4 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 100.7° | 100.9° |
| C9 | C8 | C7 | 102.1° | 102.2° |
| C9 | C8 | H4 | 111.3° | 110.8° |
| C9 | C8 | H5 | 111.3° | 111.0° |
| C8 | C9 | H15 | 111.6° | 111.1° |
| C8 | C9 | H16 | 111.6° | 111.1° |
| C9 | C10 | O2 | 104.8° | 105.1° |
| C9 | C10 | H6 | 110.6° | 110.3° |
| C9 | C10 | H7 | 110.6° | 110.4° |
| C10 | C9 | H15 | 111.6° | 111.2° |
| C10 | C9 | H16 | 111.6° | 111.1° |
| C8 | C7 | O2 | 105.7° | 107.6° |
| C8 | C7 | C6 | 112.7° | 109.8° |
| C8 | C7 | H3 | 108.6° | 109.9° |
| C7 | C8 | H4 | 111.3° | 110.9° |
| C7 | C8 | H5 | 111.3° | 110.8° |
| C10 | O2 | C7 | 108.5° | 110.0° |
| O2 | C10 | H6 | 110.6° | 110.3° |
| O2 | C10 | H7 | 110.6° | 110.3° |
| O2 | C7 | C6 | 111.1° | 109.8° |
| O2 | C7 | H3 | 109.7° | 109.9° |
| C7 | C6 | S1 | 123.5° | 127.1° |
| C7 | C6 | N3 | 122.7° | 127.1° |
| C6 | C7 | H3 | 108.9° | 109.8° |
| C6 | S1 | C5 | 85.4° | 94.9° |
| S1 | C6 | N3 | 113.6° | 105.8° |
| S1 | C5 | N2 | 115.0° | 105.4° |
| S1 | C5 | N1 | 125.3° | 127.3° |
| C6 | N3 | N2 | 111.5° | 117.3° |
| O1 | C4 | N1 | 123.9° | 120.0° |
| O1 | C4 | C2 | 120.8° | 120.0° |
| N3 | N2 | C5 | 111.5° | 116.6° |
| N3 | N2 | H17 | 124.2° | 121.7° |
| N2 | C5 | N1 | 119.7° | 127.3° |
| C5 | N2 | H17 | 124.2° | 121.7° |
| C5 | N1 | C4 | 127.2° | 120.0° |
| N1 | C4 | C2 | 115.3° | 120.0° |
| C4 | C2 | C3 | 108.6° | 109.5° |
| C4 | C2 | C1 | 107.6° | 109.5° |
| C4 | C2 | H11 | 109.5° | 109.5° |
| C3 | C2 | C1 | 112.0° | 109.4° |
| C3 | C2 | H11 | 109.5° | 109.5° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.5° |
| C2 | C3 | H14 | 109.4° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C1 | C2 | H11 | 109.6° | 109.5° |
| H4 | C8 | H5 | 109.5° | 110.8° |
| H6 | C10 | H7 | 109.4° | 110.3° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.4° |
| H12 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.4° |
| H15 | C9 | H16 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H15 | 118.6° | 117.9° |
| C8 | C9 | C10 | H16 | 118.5° | 117.9° |
| C9 | C8 | C7 | H4 | 118.8° | 118.2° |
| C9 | C8 | C7 | H5 | 118.8° | 118.4° |
| C8 | C9 | C10 | O2 | 41.7° | 36.4° |
| C9 | C8 | C7 | O2 | 22.1° | 21.4° |
| C9 | C8 | C7 | C6 | 99.4° | 140.8° |
| C9 | C8 | C7 | H3 | 139.9° | 98.2° |
| C9 | C8 | H4 | H5 | 123.4° | 123.7° |
| C8 | C9 | C10 | H6 | 161.0° | 82.5° |
| C8 | C9 | C10 | H7 | 77.6° | 155.4° |
| C8 | C9 | H15 | H16 | 124.1° | 124.2° |
| C10 | C9 | C8 | C7 | 38.4° | 34.1° |
| C9 | C10 | O2 | H6 | 119.3° | 118.9° |
| C9 | C10 | O2 | H7 | 119.3° | 119.0° |
| C9 | C10 | O2 | C7 | 28.9° | 24.4° |
| C10 | C9 | C8 | H4 | 80.4° | 84.0° |
| C10 | C9 | C8 | H5 | 157.2° | 152.4° |
| C9 | C10 | H6 | H7 | 122.1° | 122.2° |
| C10 | C9 | H15 | H16 | 124.1° | 124.2° |
| C8 | C7 | O2 | C10 | 3.4° | 1.7° |
| C8 | C7 | O2 | C6 | 122.5° | 119.4° |
| C8 | C7 | O2 | H3 | 116.9° | 119.7° |
| C8 | C7 | C6 | H3 | 120.6° | 121.0° |
| C8 | C7 | C6 | S1 | 23.8° | 165.4° |
| C8 | C7 | C6 | N3 | 160.3° | 14.5° |
| C7 | C8 | H4 | H5 | 123.4° | 123.5° |
| C7 | C8 | C9 | H15 | 80.2° | 152.1° |
| C7 | C8 | C9 | H16 | 156.9° | 83.8° |
| C10 | O2 | C7 | C6 | 125.9° | 117.8° |
| C10 | O2 | C7 | H3 | 113.5° | 121.4° |
| O2 | C10 | H6 | H7 | 122.2° | 122.1° |
| O2 | C10 | C9 | H15 | 76.9° | 154.4° |
| O2 | C10 | C9 | H16 | 160.2° | 81.5° |
| O2 | C7 | C6 | H3 | 121.0° | 120.9° |
| O2 | C7 | C6 | S1 | 142.2° | 76.5° |
| O2 | C7 | C6 | N3 | 41.9° | 103.6° |
| O2 | C7 | C8 | H4 | 96.7° | 96.8° |
| O2 | C7 | C8 | H5 | 141.0° | 139.8° |
| C7 | O2 | C10 | H6 | 148.2° | 94.5° |
| C7 | O2 | C10 | H7 | 90.4° | 143.4° |
| C7 | C6 | S1 | N3 | 176.2° | 179.9° |
| C7 | C6 | S1 | C5 | 162.4° | 179.9° |
| C7 | C6 | N3 | N2 | 157.4° | 180.0° |
| C6 | C7 | C8 | H4 | 141.8° | 22.7° |
| C6 | C7 | C8 | H5 | 19.5° | 100.8° |
| S1 | C6 | N3 | N2 | 18.9° | 0.0° |
| C6 | S1 | C5 | N2 | 5.3° | 0.0° |
| C6 | S1 | C5 | N1 | 174.3° | 180.0° |
| S1 | C6 | C7 | H3 | 96.8° | 44.4° |
| C5 | S1 | C6 | N3 | 13.9° | 0.0° |
| S1 | C5 | N2 | N3 | 3.7° | 0.0° |
| S1 | C5 | N2 | N1 | 179.6° | 179.9° |
| S1 | C5 | N1 | C4 | 6.9° | 0.1° |
| S1 | C5 | N2 | H17 | 176.3° | 180.0° |
| C6 | N3 | N2 | C5 | 14.5° | 0.1° |
| N3 | C6 | C7 | H3 | 79.1° | 135.5° |
| C6 | N3 | N2 | H17 | 165.5° | 180.0° |
| O1 | C4 | N1 | C5 | 3.2° | 0.0° |
| O1 | C4 | N1 | C2 | 179.0° | 180.0° |
| O1 | C4 | C2 | C3 | 62.0° | 0.0° |
| O1 | C4 | C2 | C1 | 59.4° | 120.0° |
| O1 | C4 | C2 | H11 | 178.4° | 120.0° |
| N3 | N2 | C5 | H17 | 180.0° | 180.0° |
| N3 | N2 | C5 | N1 | 176.6° | 180.0° |
| N2 | C5 | N1 | C4 | 172.8° | 180.0° |
| C5 | N1 | C4 | C2 | 175.7° | 180.0° |
| N1 | C5 | N2 | H17 | 3.4° | 0.1° |
| N1 | C4 | C2 | C3 | 117.0° | 180.0° |
| N1 | C4 | C2 | C1 | 121.6° | 60.1° |
| N1 | C4 | C2 | H11 | 2.6° | 60.0° |
| C4 | C2 | C3 | C1 | 118.7° | 120.0° |
| C4 | C2 | C3 | H11 | 119.6° | 120.0° |
| C4 | C2 | C1 | H11 | 119.0° | 120.0° |
| C4 | C2 | C1 | H8 | 180.0° | 60.0° |
| C4 | C2 | C1 | H9 | 60.0° | 180.0° |
| C4 | C2 | C1 | H10 | 60.0° | 60.0° |
| C4 | C2 | C3 | H12 | 180.0° | 60.1° |
| C4 | C2 | C3 | H13 | 60.0° | 180.0° |
| C4 | C2 | C3 | H14 | 60.0° | 60.0° |
| C3 | C2 | C1 | H11 | 121.7° | 120.0° |
| C3 | C2 | C1 | H8 | 60.7° | 60.0° |
| C3 | C2 | C1 | H9 | 59.3° | 60.0° |
| C3 | C2 | C1 | H10 | 179.3° | 180.0° |
| C2 | C3 | H12 | H13 | 120.0° | 120.0° |
| C2 | C3 | H12 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | H12 | 61.3° | 180.0° |
| C1 | C2 | C3 | H13 | 178.7° | 60.0° |
| C1 | C2 | C3 | H14 | 58.7° | 60.0° |
| H3 | C7 | C8 | H4 | 21.0° | 143.6° |
| H3 | C7 | C8 | H5 | 101.3° | 20.1° |
| H4 | C8 | C9 | H15 | 161.0° | 33.9° |
| H4 | C8 | C9 | H16 | 38.1° | 158.1° |
| H5 | C8 | C9 | H15 | 38.6° | 89.7° |
| H5 | C8 | C9 | H16 | 84.3° | 34.5° |
| H6 | C10 | C9 | H15 | 42.4° | 35.4° |
| H6 | C10 | C9 | H16 | 80.5° | 159.6° |
| H7 | C10 | C9 | H15 | 163.8° | 86.7° |
| H7 | C10 | C9 | H16 | 40.9° | 37.5° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H8 | C1 | C2 | H11 | 61.0° | 180.0° |
| H9 | C1 | C2 | H11 | 179.0° | 60.0° |
| H10 | C1 | C2 | H11 | 59.0° | 60.0° |
| H11 | C2 | C3 | H12 | 60.4° | 60.0° |
| H11 | C2 | C3 | H13 | 59.6° | 60.0° |
| H11 | C2 | C3 | H14 | 179.6° | 180.0° |
| H12 | C3 | H13 | H14 | 120.0° | 120.0° |
